6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C6H4IN3O — CID 135742057

IUPAC6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]cnn2cc(I)cc12
InChIInChI=1S/C6H4IN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
InChIKeyPZMASEPEWLSQGR-UHFFFAOYSA-N
MW261.02 g/mol
LogP0.63
Rot. Bonds

About 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 135742057) has the molecular formula C6H4IN3O and a molecular weight of 261.02 g/mol. Its IUPAC name is 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID135742057
Molecular FormulaC6H4IN3O
Molecular Weight261.02 g/mol
Exact Mass260.94
IUPAC Name6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]cnn2cc(I)cc12
InChIInChI=1S/C6H4IN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
InChIKeyPZMASEPEWLSQGR-UHFFFAOYSA-N
XLogP0.63
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.02
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1H-pyrrole-2-carboxamide
CID 573553
1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 3240920
Peramine
CID 114748
N-cyclohexyl-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetamide
CID 22514504
1-Methylpyrrole-2-carboxamide
CID 2379477
1H-pyrrole-2-carbohydrazide
CID 281610
1H,2H-pyrrolo(1,2-a)pyrazin-1-one
CID 15662088
3H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135488218
N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 11073495
2-Chloro-1H,4H-pyrrolo(2,1-f)(1,2,4)triazin-4-one
CID 135742087
2-Aminopyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 135410170
Peramine cation
CID 91820525

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 135742057) is 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1[nH]cnn2cc(I)cc12.
What is the InChIKey of 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PZMASEPEWLSQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11).
What are the key properties of 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 261.02 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135742057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).